Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

Time-resolved photoelectron imaging of ultrafast S2→S1 internal conversion through conical intersection in pyrazine

(2010) Yoshi-Ichi Suzuki et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine

(2010) Ute Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast photodynamics of furan

(2010) Takao Fuji et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

(2010) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping

(2010) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domainab InitioStudies

(2009) Oleg V. Prezhdo   ACCOUNTS OF CHEMICAL RESEARCH

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM study of the absorption spectra of DsRed.M1 chromophores

(2009) Elsa Sanchez-Garcia et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QM/MM calculation of solvent effects on absorption spectra of guanine

(2009) Maja Parac et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

(2009) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the Time Scales of H-Atom Elimination from Photoexcited Indole

(2009) Azhar Iqbal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods

(2009) Zhenggang Lan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

The photoisomerization of a peptidic derivative of azobenzene: A nonadiabatic dynamics simulation of a supramolecular system

(2008) Cosimo Ciminelli et al.   CHEMICAL PHYSICS

Mechanisms of the delayed luminescence of N-methylindole and indole in the gas phase

(2008) N.A. Borisevich et al.   CHEMICAL PHYSICS

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

(2008) Ute Werner et al.   CHEMICAL PHYSICS

Ground state structures and excited state dynamics of pyrrole-water complexes: Ab initio excited state molecular dynamics simulations

(2008) Anupriya Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline

(2008) Roland Mitrić et al.   JOURNAL OF CHEMICAL PHYSICS

Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study

(2008) E. Fabiano et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited state dynamics in pyrrole–water clusters: First-principles simulation

(2007) Irmgard Frank et al.   CHEMICAL PHYSICS